2-(2-methylpropoxy)ethanesulfinate

C6H13O3S- — CID 174965420

IUPAC2-(2-methylpropoxy)ethanesulfinate
SMILESCC(C)COCCS(=O)[O-]
InChIInChI=1S/C6H14O3S/c1-6(2)5-9-3-4-10(7)8/h6H,3-5H2,1-2H3,(H,7,8)/p-1
InChIKeySSFRSMVRJBKQOF-UHFFFAOYSA-M
MW165.23 g/mol
LogP0.54
Rot. Bonds5

About 2-(2-methylpropoxy)ethanesulfinate

2-(2-methylpropoxy)ethanesulfinate (PubChem CID 174965420) has the molecular formula C6H13O3S- and a molecular weight of 165.23 g/mol. Its IUPAC name is 2-(2-methylpropoxy)ethanesulfinate.

Molecular Properties

Compound Name2-(2-methylpropoxy)ethanesulfinate
PubChem CID174965420
Molecular FormulaC6H13O3S-
Molecular Weight165.23 g/mol
Exact Mass165.06
IUPAC Name2-(2-methylpropoxy)ethanesulfinate
SMILESCC(C)COCCS(=O)[O-]
InChIInChI=1S/C6H14O3S/c1-6(2)5-9-3-4-10(7)8/h6H,3-5H2,1-2H3,(H,7,8)/p-1
InChIKeySSFRSMVRJBKQOF-UHFFFAOYSA-M
XLogP0.54
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.23
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropoxy)ethanesulfinate?
The IUPAC name of 2-(2-methylpropoxy)ethanesulfinate (CID 174965420) is 2-(2-methylpropoxy)ethanesulfinate.
What is the SMILES notation for 2-(2-methylpropoxy)ethanesulfinate?
The canonical SMILES for 2-(2-methylpropoxy)ethanesulfinate is CC(C)COCCS(=O)[O-].
What is the InChIKey of 2-(2-methylpropoxy)ethanesulfinate?
The InChIKey is SSFRSMVRJBKQOF-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H14O3S/c1-6(2)5-9-3-4-10(7)8/h6H,3-5H2,1-2H3,(H,7,8)/p-1.
What are the key properties of 2-(2-methylpropoxy)ethanesulfinate?
2-(2-methylpropoxy)ethanesulfinate has a molecular weight of 165.23 g/mol, XLogP of 0.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropoxy)ethanesulfinate is sourced from PubChem (CID 174965420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).